Summary

IMPPAT Phytochemical identifier: IMPHY007738

Phytochemical name: Calomelanolactone

Synonymous chemical names:
calomelanolactone

External chemical identifiers:
CID:15599928

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Chemical structure information

SMILES:
O=C1OCCc2c1cc1CC(C(c1c2C)O)(C)C

InChI:
InChI=1S/C15H18O3/c1-8-10-4-5-18-14(17)11(10)6-9-7-15(2,3)13(16)12(8)9/h6,13,16H,4-5,7H2,1-3H3

InChIKey:
NHBXPROMQJBCAH-UHFFFAOYSA-N

DeepSMILES:
O=COCCcc6ccCCCc5c9C)))O))C)C

Functional groups:
CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2cc3c(cc21)CCC3

Scaffold Graph/Node level:
OC1OCCC2CC3CCCC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 1.898

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Chemical structure download